[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

C11H10F6O6S2 — CID 166468774

IUPAC[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F6O6S2/c12-10(13,14)24(18,19)22-6-9(8-4-2-1-3-5-8)7-23-25(20,21)11(15,16)17/h1-5,9H,6-7H2
InChIKeyOWUYJVXPBLSWMK-UHFFFAOYSA-N
MW416.32 g/mol
LogP2.50
Rot. Bonds7

About [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate

[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (PubChem CID 166468774) has the molecular formula C11H10F6O6S2 and a molecular weight of 416.32 g/mol. Its IUPAC name is [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
PubChem CID166468774
Molecular FormulaC11H10F6O6S2
Molecular Weight416.32 g/mol
Exact Mass415.98
IUPAC Name[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate
SMILESO=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F6O6S2/c12-10(13,14)24(18,19)22-6-9(8-4-2-1-3-5-8)7-23-25(20,21)11(15,16)17/h1-5,9H,6-7H2
InChIKeyOWUYJVXPBLSWMK-UHFFFAOYSA-N
XLogP2.50
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-2-phenylbutyl) trifluoromethanesulfonate
CID 101332296
[(2R)-2-fluoro-3-phenylpropyl] trifluoromethanesulfonate
CID 135071725
[(2S)-3-(benzylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
CID 101362518
(2-fluoro-3-phenylmethoxypropyl) trifluoromethanesulfonate
CID 76649585
[fluoro(phenyl)methyl] trifluoromethanesulfonate
CID 175221512
[(2S)-3-(2-phenylethylamino)-2-sulfanylpropyl] trifluoromethanesulfonate
CID 101362516
2-methylpropyl trifluoromethanesulfonate
CID 639197
azane;[iodo(phenyl)methyl] trifluoromethanesulfonate
CID 175222940
azane;[bromo(phenyl)methyl] trifluoromethanesulfonate
CID 175388177
[(2R)-2-(1,3-dioxoisoindol-2-yl)butyl] trifluoromethanesulfonate
CID 10020821
2,3-bis(trifluoromethylsulfonyloxy)propyl trifluoromethanesulfonate
CID 176596575
(3-carbamoyloxy-2-phenylpropyl) carbamate;hydrate
CID 23581812

Frequently Asked Questions

What is the IUPAC name of [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The IUPAC name of [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate (CID 166468774) is [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The canonical SMILES for [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is O=S(=O)(OCC(COS(=O)(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
The InChIKey is OWUYJVXPBLSWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6O6S2/c12-10(13,14)24(18,19)22-6-9(8-4-2-1-3-5-8)7-23-25(20,21)11(15,16)17/h1-5,9H,6-7H2.
What are the key properties of [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate?
[2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate has a molecular weight of 416.32 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-3-(trifluoromethylsulfonyloxy)propyl] trifluoromethanesulfonate is sourced from PubChem (CID 166468774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).